3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-4.8031 -1.5447 -0.2879 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7787 0.4384 0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2294 -0.9774 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4067 0.4576 -0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3667 1.1012 -0.4408 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3160 -0.0129 0.0499 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0465 0.9809 0.1408 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6523 -0.3938 -0.2956 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1292 -0.5682 0.2176 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7468 -1.3556 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6123 0.4319 -0.6630 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3027 -1.5674 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1660 2.3771 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9348 2.1475 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9679 0.6502 -0.2879 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6144 1.9688 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3757 1.9904 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5105 -0.0425 1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 -0.7035 1.7579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7895 -1.8077 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8614 -0.1925 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0986 -1.8834 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0180 -0.7633 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1862 1.5408 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9401 -2.2718 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2637 1.0120 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0142 1.0243 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7021 -0.3825 -1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7537 -1.4018 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3613 -2.1925 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5682 0.1933 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3144 -1.7292 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0578 -2.5004 -0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8332 3.2005 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0838 2.7112 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5378 3.0932 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9251 2.2266 -1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9203 0.6560 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 2.3432 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9384 2.4275 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9569 2.8251 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4178 2.0853 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9832 0.8694 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1497 -0.8821 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5706 -0.1622 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6927 0.1279 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7040 -1.6278 2.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2156 -0.7363 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1896 -2.6924 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5368 -2.7966 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2196 1.2295 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7461 1.8257 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1933 2.3904 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7684 -3.3343 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8413 -1.9591 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0592 -2.1239 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 21 2 0 0 0 0
3 23 2 0 0 0 0
4 15 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 21 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 2 0 0 0 0
20 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
4.2 InChl
InChI=1S/C21H31NO3/c1-20-11-9-15-13(14(20)6-7-16(20)19(24)25-4)5-8-17-21(15,2)12-10-18(23)22(17)3/h10,12-17H,5-9,11H2,1-4H3/t13-,14-,15-,16+,17+,20-,21+/m0/s1
4.3 InChlKey
RYRGPLSUWGZYDE-ICVGDBTHSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2C(=O)OC)CCC4C3(C=CC(=O)N4C)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)OC)CC[C@@H]4[C@@]3(C=CC(=O)N4C)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
